Molecular understanding of charge effect on desalination performance in lamellar MoS2 membranes

Abstract

Due to its advantages of superior oxidation resistance, excellent chemical stability and non-toxicity, molybdenum disulfide (MoS₂) has shown prospects in seawater desalination applications. In this manuscript, molecular dynamics (MD) simulation has been employed to explore the effect of charge distribution in MoS₂ nanosheets on the desalination performance of the lamellar MoS₂ membrane. It is found that the model considering the atomic charge better describes the transport behavior of salt solution in the membranes. The water flux passing through the lamellar MoS₂ membrane would be influenced little by the atomic charges in the MoS₂ nanosheet. The lamellar MoS₂ membrane considering the atomic charge distribution shows a screening effect between Na⁺ and Cl⁻ ions.